(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol

C21H27N5OS — CID 46939414

IUPAC(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CCCSCc4ccccc4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C21H27N5OS/c22-21-20-19(24-14-25-21)17(9-23-20)11-26-10-16(18(27)12-26)7-4-8-28-13-15-5-2-1-3-6-15/h1-3,5-6,9,14,16,18,23,27H,4,7-8,10-13H2,(H2,22,24,25)/t16-,18-/m0/s1
InChIKeyIRUCLXSFZFQSFL-WMZOPIPTSA-N
MW397.55 g/mol
LogP3.05
Rot. Bonds8

About (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol (PubChem CID 46939414) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol
PubChem CID46939414
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@H](CCCSCc4ccccc4)[C@@H](O)C3)c[nH]c12
InChIInChI=1S/C21H27N5OS/c22-21-20-19(24-14-25-21)17(9-23-20)11-26-10-16(18(27)12-26)7-4-8-28-13-15-5-2-1-3-6-15/h1-3,5-6,9,14,16,18,23,27H,4,7-8,10-13H2,(H2,22,24,25)/t16-,18-/m0/s1
InChIKeyIRUCLXSFZFQSFL-WMZOPIPTSA-N
XLogP3.05
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol (CID 46939414) is (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol is Nc1ncnc2c(CN3C[C@H](CCCSCc4ccccc4)[C@@H](O)C3)c[nH]c12.
What is the InChIKey of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol?
The InChIKey is IRUCLXSFZFQSFL-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27N5OS/c22-21-20-19(24-14-25-21)17(9-23-20)11-26-10-16(18(27)12-26)7-4-8-28-13-15-5-2-1-3-6-15/h1-3,5-6,9,14,16,18,23,27H,4,7-8,10-13H2,(H2,22,24,25)/t16-,18-/m0/s1.
What are the key properties of (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol?
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol has a molecular weight of 397.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(3-benzylsulfanylpropyl)pyrrolidin-3-ol is sourced from PubChem (CID 46939414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).